5-Methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxylic acid hydrochloride

Introduction

CAS No. :	720720-96-7	MDL No. :	MFCD25542379
Formula :	C8H11ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWIYEBIMFPQYDI-UHFFFAOYSA-N
M.W :	234.70	Pubchem ID :	11149031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.28
TPSA :	81.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	21.4 mg/ml ; 0.0912 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	71.0 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	13.9 mg/ml ; 0.0594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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